CID 23023

1-naphthaleneacetic acid, alpha-isopropyl-alpha-(3-piperidinopropyl)-, hydrochloride

Structural Information

Molecular Formula
C23H31NO2
SMILES
CC(C)C(CCCN1CCCCC1)(C2=CC=CC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C23H31NO2/c1-18(2)23(22(25)26,14-9-17-24-15-6-3-7-16-24)21-13-8-11-19-10-4-5-12-20(19)21/h4-5,8,10-13,18H,3,6-7,9,14-17H2,1-2H3,(H,25,26)
InChIKey
ZNMFYZAQUSCEFL-UHFFFAOYSA-N
Compound name
2-naphthalen-1-yl-5-piperidin-1-yl-2-propan-2-ylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

353.23547 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.242746 189.2
[M+Na]+ 376.224688 190.4
[M-H]- 352.228194 191.6
[M+NH4]+ 371.269293 200.0
[M+K]+ 392.198628 185.4
[M+H-H2O]+ 336.232730 180.0
[M+HCOO]- 398.233671 199.9
[M+CH3COO]- 412.249321 214.2
[M+Na-2H]- 374.210136 190.0
[M]+ 353.23492142 185.1
[M]- 353.23601858 185.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.